CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193722_p7 (2536254)

Formula C₂₁H₂₂N₃O₂

MW 348.42

InChIKey QJMLKUVDGNYQOO-DWPUFDQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.8765

PSA 57.61

MR 110.066

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.62236

PM7_Total_Energy_ev -4018.11736

PM7_Electronic_Energy_ev -33200.86945

PM7_Dipole_Debye 22.88251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.26

PM7_LUMO_Energy_ev -4.134

PM7_COSMO_Area_square_ang 362.75

PM7_COSMO_Volue_cubic_ang 427.39

PM7_Electron_Affinity_ev 4.134

PM7_Ionization_Energy_ev 11.26

PM7_Energy_Gap_ev 7.126

PM7_Global_Hardness_ev 3.563

PM7_Global_Softness_ev 0.280662363177098

PM7_Chemical_Potential_ev -7.697

PM7_Electronigativity_ev 7.697

PM7_Back_Donation_Energy_ev -0.89075

PM7_Electrophilicity_ev 8.313753718776312

OPENEYE_Name [5-(4-methylpiperazin-4-ium-1-carbonyl)-1~{H}-indol-3-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2c[nH]c3c2cc(cc3)C(=O)N4CC[NH+](CC4)C

Canonical_SMILES O=C(c1ccc2c(c1)c(c[nH]2)C(=O)c1ccccc1)N1CC[NH+](CC1)C

InChI 1/C21H21N3O2/c1-23-9-11-24(12-10-23)21(26)16-7-8-19-17(13-16)18(14-22-19)20(25)15-5-3-2-4-6-15/h2-8,13-14,22H,9-12H2,1H3/p+1/fC21H22N3O2/h23H/q+1

InChI_3D 1S/C21H21N3O2/c1-23-9-11-24(12-10-23)21(26)16-7-8-19-17(13-16)18(14-22-19)20(25)15-5-3-2-4-6-15/h2-8,13-14,22H,9-12H2,1H3/p+1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,19,20,17,18,8,9,11,12,10,13,14,15,16,22,24,23,25,26/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;s6d8;d9s10;s7d10;s11s13;s12;;;s17;s18;;s9s14;s16s17s18;s19s20s21;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s24;/rC:5.9474,-1.8896,0;5.6411,-.9376,0;5.2803,-2.6347,0;4.6579,-.7286,0;4.2971,-2.4256,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;-1.5143,-.8772,0;-2.3797,.6216,0;-3.2449,-.8821,0;-3.2509,1.1228,0;-4.1161,-.3808,0;-4.7211,2.2689,0;2.6938,1.3169,0;-2.381,-.3784,0;-4.1234,.6241,0;2.3336,-2.0067,0;-1.5128,-1.8772,0;6.4364,-1.9936,0;5.9763,-.5665,0;5.4355,-3.11,0;4.5048,-.2526,0;3.9636,-2.7982,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-1.8873,.5345,0;-2.2089,1.0915,0;-3.5654,-1.2659,0;-2.9223,-1.264,0;-2.9293,1.5057,0;-3.5713,1.5066,0;-4.609,-.2966,0;-4.2855,-.8512,0;-5.191,2.0981,0;-4.2512,2.4397,0;-4.8919,2.7388,0;2.8483,1.7924,0;-4.6155,.5357,0;

Duplicates CHEMBL5193722_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193722_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193722_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193722_p7.sdf

Formula	C₂₁H₂₂N₃O₂
MW	348.42
InChIKey	QJMLKUVDGNYQOO-DWPUFDQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.8765
PSA	57.61
MR	110.066
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.62236
PM7_Total_Energy_ev	-4018.11736
PM7_Electronic_Energy_ev	-33200.86945
PM7_Dipole_Debye	22.88251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.26
PM7_LUMO_Energy_ev	-4.134
PM7_COSMO_Area_square_ang	362.75
PM7_COSMO_Volue_cubic_ang	427.39
PM7_Electron_Affinity_ev	4.134
PM7_Ionization_Energy_ev	11.26
PM7_Energy_Gap_ev	7.126
PM7_Global_Hardness_ev	3.563
PM7_Global_Softness_ev	0.280662363177098
PM7_Chemical_Potential_ev	-7.697
PM7_Electronigativity_ev	7.697
PM7_Back_Donation_Energy_ev	-0.89075
PM7_Electrophilicity_ev	8.313753718776312
OPENEYE_Name	[5-(4-methylpiperazin-4-ium-1-carbonyl)-1~{H}-indol-3-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2c[nH]c3c2cc(cc3)C(=O)N4CC[NH+](CC4)C
Canonical_SMILES	O=C(c1ccc2c(c1)c(c[nH]2)C(=O)c1ccccc1)N1CC[NH+](CC1)C
InChI	1/C21H21N3O2/c1-23-9-11-24(12-10-23)21(26)16-7-8-19-17(13-16)18(14-22-19)20(25)15-5-3-2-4-6-15/h2-8,13-14,22H,9-12H2,1H3/p+1/fC21H22N3O2/h23H/q+1
InChI_3D	1S/C21H21N3O2/c1-23-9-11-24(12-10-23)21(26)16-7-8-19-17(13-16)18(14-22-19)20(25)15-5-3-2-4-6-15/h2-8,13-14,22H,9-12H2,1H3/p+1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,19,20,17,18,8,9,11,12,10,13,14,15,16,22,24,23,25,26/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;s6d8;d9s10;s7d10;s11s13;s12;;;s17;s18;;s9s14;s16s17s18;s19s20s21;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s24;/rC:5.9474,-1.8896,0;5.6411,-.9376,0;5.2803,-2.6347,0;4.6579,-.7286,0;4.2971,-2.4256,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;-1.5143,-.8772,0;-2.3797,.6216,0;-3.2449,-.8821,0;-3.2509,1.1228,0;-4.1161,-.3808,0;-4.7211,2.2689,0;2.6938,1.3169,0;-2.381,-.3784,0;-4.1234,.6241,0;2.3336,-2.0067,0;-1.5128,-1.8772,0;6.4364,-1.9936,0;5.9763,-.5665,0;5.4355,-3.11,0;4.5048,-.2526,0;3.9636,-2.7982,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-1.8873,.5345,0;-2.2089,1.0915,0;-3.5654,-1.2659,0;-2.9223,-1.264,0;-2.9293,1.5057,0;-3.5713,1.5066,0;-4.609,-.2966,0;-4.2855,-.8512,0;-5.191,2.0981,0;-4.2512,2.4397,0;-4.8919,2.7388,0;2.8483,1.7924,0;-4.6155,.5357,0;
Duplicates	CHEMBL5193722_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193722_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193722_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193722_p7.sdf